tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol

C73H80Cl3F4N7O8 — CID 159219823

About tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol

tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol (PubChem CID 159219823) has the molecular formula C73H80Cl3F4N7O8 and a molecular weight of 1365.83 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol.

Molecular Properties

• Compound Name: tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol
• PubChem CID: 159219823
• Molecular Formula: C73H80Cl3F4N7O8
• Molecular Weight: 1365.83 g/mol
• Exact Mass: 1363.51
• IUPAC Name: tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol
• SMILES: Cn1c(-c2ccc(O)cc2)cnc1CCC(C)(C)C.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CCC(C)(C)C.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN(C(=O)OC(C)(C)C)C(C)(C)C.O=Cc1c(F)cc(Cl)cc1F
• InChI: InChI=1S/C27H31ClFN3O4.C23H24ClFN2O2.C16H22N2O.C7H3ClF2O/c1-26(2,3)32(25(34)36-27(4,5)6)15-24-30-14-22(31(24)7)17-8-10-19(11-9-17)35-23-13-18(28)12-21(29)20(23)16-33;1-23(2,3)10-9-22-26-13-20(27(22)4)15-5-7-17(8-6-15)29-21-12-16(24)11-19(25)18(21)14-28;1-16(2,3)10-9-15-17-11-14(18(15)4)12-5-7-13(19)8-6-12;8-4-1-6(9)5(3-11)7(10)2-4/h8-14,16H,15H2,1-7H3;5-8,11-14H,9-10H2,1-4H3;5-8,11,19H,9-10H2,1-4H3;1-3H
• InChIKey: KRNTUBDXSZQLGK-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 172.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.83
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol?

The IUPAC name of tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol (CID 159219823) is tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol.

What is the SMILES notation for tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol?

The canonical SMILES for tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol is Cn1c(-c2ccc(O)cc2)cnc1CCC(C)(C)C.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CCC(C)(C)C.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN(C(=O)OC(C)(C)C)C(C)(C)C.O=Cc1c(F)cc(Cl)cc1F.

What is the InChIKey of tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol?

The InChIKey is KRNTUBDXSZQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O4.C23H24ClFN2O2.C16H22N2O.C7H3ClF2O/c1-26(2,3)32(25(34)36-27(4,5)6)15-24-30-14-22(31(24)7)17-8-10-19(11-9-17)35-23-13-18(28)12-21(29)20(23)16-33;1-23(2,3)10-9-22-26-13-20(27(22)4)15-5-7-17(8-6-15)29-21-12-16(24)11-19(25)18(21)14-28;1-16(2,3)10-9-15-17-11-14(18(15)4)12-5-7-13(19)8-6-12;8-4-1-6(9)5(3-11)7(10)2-4/h8-14,16H,15H2,1-7H3;5-8,11-14H,9-10H2,1-4H3;5-8,11,19H,9-10H2,1-4H3;1-3H.

What are the key properties of tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol?

tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol has a molecular weight of 1365.83 g/mol, XLogP of 19.69, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-tert-butyl-N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]carbamate;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-(3,3-dimethylbutyl)-3-methylimidazol-4-yl]phenol is sourced from PubChem (CID 159219823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).